CODEWITHSUNDEEP
pandasrdkitmolecule
Petr
Petr

Reputation: 1817

RDKIT export dataframe to .mol or .sdf file

I need to convert a bunch of Smiles into mold2 using this GUI tools (https://www.fda.gov/files/science%20&%20research/published/Mold2-Tutorial.pdf)

How do I convert pandas data frame into either .mol or .sdf file?

Upvotes: 2

Views: 1281

Answers (1)

Rubber Duck
Rubber Duck

Reputation: 3723

writer = SDWriter('out.sdf')
for mol in list_of_mols:
    writer.write(mol)

rdkit has documentation for this here rdkit docs

Upvotes: 0

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